methyl 1-({4-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 328012
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C28H34N2O6/c1-34-24-6-4-21(5-7-24)25(31)8-10-27(32)30-15-16-36-26-9-3-20(17-23(26)19-30)18-29-13-11-22(12-14-29)28(33)35-2/h3-7,9,17,22H,8,10-16,18-19H2,1-2H3
• InChIKey: BMONTYKLXCDBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[4-(4-methoxyphenyl)-4-oxobutanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.123379
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.10781071
• LogD (pH = 7.4): 1.8407857
• Log P: 2.3941727
• 摩尔折射率: 136.2334 cm^3
• 极化性: 52.83935 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.18
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7